Molecule card · MolClass #49157
24821659
24821659: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24821659Mitochondrial Fusion · compound_name
- MolClass ID
- 49157
- InChIKey
- VCXWHNGUUKWUFA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2nc(NC(=O)Nc1ccccc1)sc2Br
- Standard InChI
- InChI=1S/C14H16BrN3OS/c1-14(2,3)10-11(15)20-13(17-10)18-12(19)16-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,16,17,18,19)
- Stored Murcko scaffold
- n1ccsc1N[CH]Nc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 01133#825
- 24830749#48974
- CD 08396#80396
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.774
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24821659